3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid

C21H18N2O4S — CID 143631306

IUPAC3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid
SMILESCc1ccc(NC(=O)c2cccc(S(=O)Nc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C21H18N2O4S/c1-14-8-10-17(11-9-14)22-20(24)15-4-3-7-19(13-15)28(27)23-18-6-2-5-16(12-18)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKeyBRZNSQQDEIJZDB-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.08
Rot. Bonds6

About 3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid

3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid (PubChem CID 143631306) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid
PubChem CID143631306
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid
SMILESCc1ccc(NC(=O)c2cccc(S(=O)Nc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C21H18N2O4S/c1-14-8-10-17(11-9-14)22-20(24)15-4-3-7-19(13-15)28(27)23-18-6-2-5-16(12-18)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKeyBRZNSQQDEIJZDB-UHFFFAOYSA-N
XLogP4.08
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-nitrosophenyl)-3-[3-(oxidoamino)phenyl]sulfinamoylbenzamide
CID 143631303
3-[[3-(4-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 143217956
3-hydroxy-N-(4-methylphenyl)benzamide
CID 10900357
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
3-N-(4-aminophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 158719298
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-N-(3-fluorophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 109056998
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
N-[3-(4-methylphenyl)sulfinamoylphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
CID 168786247
N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168608026
3-(dimethylamino)-N-(4-methylphenyl)benzamide
CID 7899886
N-(4-benzamidophenyl)sulfinamoyl-4-methylbenzamide
CID 3477957

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid?
The IUPAC name of 3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid (CID 143631306) is 3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid.
What is the SMILES notation for 3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid?
The canonical SMILES for 3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid is Cc1ccc(NC(=O)c2cccc(S(=O)Nc3cccc(C(=O)O)c3)c2)cc1.
What is the InChIKey of 3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid?
The InChIKey is BRZNSQQDEIJZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-14-8-10-17(11-9-14)22-20(24)15-4-3-7-19(13-15)28(27)23-18-6-2-5-16(12-18)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid?
3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid has a molecular weight of 394.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid is sourced from PubChem (CID 143631306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).